Information card for entry 7121192

Structure parameters

• Formula: C21 H16 O5
• Calculated formula: C21 H16 O5
• SMILES: O1C(=O)[C@]2(OC)c3c(C=C4c5c([C@H]1[C@]24C(=O)OC)cccc5)cccc3.O1C(=O)[C@@]2(OC)c3c(C=C4c5c([C@@H]1[C@@]24C(=O)OC)cccc5)cccc3
• Title of publication: Selectivity-switchable construction of benzo-fused polycyclic compounds through a gold-catalyzed reaction of enyne-lactone.
• Authors of publication: Luo, Kui; Zhang, Ling; Jiang, Huanfeng; Chen, Lianfen; Zhu, Shifa
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 1893 - 1896
• a: 12.2774 ± 0.0007 Å
• b: 10.4052 ± 0.0007 Å
• c: 13.0395 ± 0.0007 Å
• α: 90°
• β: 101.928 ± 0.005°
• γ: 90°
• Cell volume: 1629.81 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No